Information card for entry 7117483

Structure parameters

• Chemical name: Pn*Ti(O2CBz)2
• Formula: C30 H32 O4 Ti
• Calculated formula: C30 H32 O4 Ti
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Ti]152346789([O]=C(Cc2ccccc2)O5)[O]=C(Cc2ccccc2)O1)C)C)C)C)C)C
• Title of publication: Double CO2 activation by 14-electron eta^8^-permethylpentalene titanium dialkyl complexes
• Authors of publication: Robert T. Cooper; F. Mark Chadwick; Andrew E. Ashley; Dermot O'Hare
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11856
• a: 34.424 ± 0.0006 Å
• b: 8.8424 ± 0.0002 Å
• c: 19.0704 ± 0.0004 Å
• α: 90°
• β: 119.263 ± 0.0009°
• γ: 90°
• Cell volume: 5064.08 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No